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gmx::MimicCommunicator Class Reference

#include <gromacs/mimic/communicator.h>

Description

Class-wrapper around MiMiC communication library It uses GROMACS' unit conversion to switch from GROMACS' units to a.u.

Author
Viacheslav Bolnykh v.bol.nosp@m.nykh.nosp@m.@hpc-.nosp@m.leap.nosp@m..eu

Public Member Functions

void init ()
 Initializes the communicator.
 
void sendInitData (gmx_mtop_t *mtop, PaddedHostVector< gmx::RVec > coords)
 Sends the data needed for MiMiC initialization. More...
 
int64_t getStepNumber ()
 Gets the number of MD steps to perform from MiMiC. More...
 
void getCoords (PaddedHostVector< RVec > *x, int natoms)
 Receive and array of updated atomic coordinates from MiMiC. More...
 
void sendEnergies (real energy)
 Send the potential energy value to MiMiC. More...
 
void sendForces (ArrayRef< gmx::RVec > forces, int natoms)
 Send classical forces acting on all atoms in the system to MiMiC. More...
 
void finalize ()
 Finish communications and disconnect from the server.
 

Member Function Documentation

void gmx::MimicCommunicator::getCoords ( PaddedHostVector< RVec > *  x,
int  natoms 
)

Receive and array of updated atomic coordinates from MiMiC.

Parameters
xarray of coordinates to fill
natomsnumber of atoms in the system
int64_t gmx::MimicCommunicator::getStepNumber ( )

Gets the number of MD steps to perform from MiMiC.

Returns
nsteps the number of MD steps to perform
void gmx::MimicCommunicator::sendEnergies ( real  energy)

Send the potential energy value to MiMiC.

Parameters
energyenergy value to send
void gmx::MimicCommunicator::sendForces ( ArrayRef< gmx::RVec forces,
int  natoms 
)

Send classical forces acting on all atoms in the system to MiMiC.

Parameters
forcesarray of forces to send
natomsnumber of atoms in the system
void gmx::MimicCommunicator::sendInitData ( gmx_mtop_t *  mtop,
PaddedHostVector< gmx::RVec coords 
)

Sends the data needed for MiMiC initialization.

That includes number of atoms, element numbers, charges, masses, maximal order of multipoles (0 for point-charge forcefields), number of molecules, number of atoms per each molecule, bond constraints data

Parameters
mtopglobal topology data
coordscoordinates of all atoms

The documentation for this class was generated from the following files: